@luttens
Joined February 2022
  • Tweets39
  • Following279
  • Followers94
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Andreas Luttens retweeted
Melis Anahtar@melisanahtar15 Aug 2025
Excited to share our work in @CellCellPress on using generative AI to design entirely new antibacterial molecules that kill Neisseria gonorrhoeae and Staph aureus! authors.elsevier.com/c/1lbs~… @MGHPath @mgh_id @broadinstitute @MIT #AMR
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In our latest paper we share our machine learning protocol to screen billions of compounds for novel ligands with tailored properties. @scilifelab, @UU_University, @UniversidadeUSC, @KAWstiftelsen nature.com/articles/s43588-0…

Rapid traversal of vast chemical space using machine learning-guided docking screens

Nature Computational Science - Combining conformal prediction machine learning with molecular docking, a method to efficiently screen multi-billion-scale libraries is developed, enabling the...

nature.com
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📢@luttens, @CarlssonLab and colleagues develop an efficient method to screen libraries containing billions of compounds. @UU_University, @scilifelab, @Cancerfonden, @Vetenskapsradet, @KAWstiftelsen, @ERC_Research, @EnamineLtd, @broadinstitute, @MIT_IMES nature.com/articles/s43588-0…

Rapid traversal of vast chemical space using machine learning-guided docking screens

Nature Computational Science - Combining conformal prediction machine learning with molecular docking, a method to efficiently screen multi-billion-scale libraries is developed, enabling the...

nature.com
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Very excited to share our latest paper on DNA repair in @NatureComms ! A large-scale fragment docking screen paved the way to potent OGG1 inhibitors with anti-inflammatory effects in cells. doi.org/10.1038/s41467-025-5… Special thanks to @EnamineLtd @karolinskainst @UU_University

Virtual fragment screening for DNA repair inhibitors in vast chemical space

Nature Communications - Fragment-based drug design is an efficient yet challenging approach for developing therapeutics. Here, the authors employ structure-based docking screens of vast fragment...

nature.com
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Andreas Luttens retweeted
SciLifeLab@scilifelab10 Apr 2024
SciLifeLab & Wallenberg’s National Program for Data-Driven Life Science (DDLS), receives continued funding from Knut och Alice Wallenbergs Stiftelse (@KAWstiftelsen) for an additional two years, with 740 million SEK! scilifelab.se/news/740-msek-…
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Andreas Luttens retweeted
CarlssonLab@CarlssonLab1 Jun 2023
Happy to welcome Seva Katritch (@sevakat1) to Uppsala University, the opponent at Andreas Luttens (@luttens) defense tomorrow!
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Andreas Luttens retweeted
Jon Stokes@ItsJonStokes25 May 2023
An interdisciplinary team of remarkable scientists (and great friends) put together a study leveraging AI to find new antibacterial molecules against Acinetobacter baumannii. I think we are well into an era of AI-augmented drug discovery...WOOO!!! nature.com/articles/s41589-0…
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🔬 Unveiling a blend of #MachineLearning & docking for ultra-fast virtual screening of billion-scale databases. 🚀 CatBoost leads, empowering efficient drug discovery. 💊 Stay tuned for more! 🧵👇 #DrugDiscovery #AI
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Andreas Luttens retweeted
CarlssonLab@CarlssonLab10 May 2023
Want to perform virtual screens of libraries containing billions of compounds? We have developed an approach that combines molecular docking and machine learning to screen vast chemical space. Preprint: chemrxiv.org/engage/chemrxiv… Workflow will be made publicly available on GitHub.

Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens |...

The accelerating growth of make-on-demand chemical libraries provides novel opportunities to identify starting points for drug discovery with virtual screening. However, the recently released...

chemrxiv.org
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Paper alert! We developed a machine learning-based strategy for rapid virtual screening of databases containing billions of compounds. (chemrxiv.org/engage/chemrxiv…) #machinelearning #drugdiscovery (1/5)

Rapid Traversal of Ultralarge Chemical Space using Machine Learning Guided Docking Screens |...

The accelerating growth of make-on-demand chemical libraries provides novel opportunities to identify starting points for drug discovery with virtual screening. However, the recently released...

chemrxiv.org
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We also share our datasets, containing the docking scores of several hundred million molecules against 8 different targets (zenodo.org/record/7903161) Please benchmark your own methods! (5/5)
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Thank you for your continuous support! @UU_University @scilifelab @EnamineLtd @CarlssonLab
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Andreas Luttens retweeted
Seva Katritch@sevakat126 Apr 2023
Our review on computational approaches in drug discovery is finally online: nature.com/articles/s41586-0… We tried to keep balance between physics- and data-driven sides. Huge thanks to @ASadybekov & 🇺🇦 friends @EnamineLtd and @Chem_space for enabling many breakthroughs in this field!

Computational approaches streamlining drug discovery

Nature - Recent advances in computational approaches and challenges in their application to streamlining drug discovery are discussed.

nature.com
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Andreas Luttens retweeted
CarlssonLab@CarlssonLab21 Apr 2023
Predicting if a GPCR ligand is an agonist or antagonist is difficult... even if receptor structures are available! In our new Angewandte Chemie paper, use MD simulations to predict drug efficacy: onlinelibrary.wiley.com/doi/… @UU_University @scilifelab @KAWstiftelsen @DelemotteLab

Design of Drug Efficacy Guided by Free Energy Simulations of the β2‐Adrenoceptor

G-protein-coupled receptors (GPCRs) are important therapeutic targets and numerous approved drugs act by either stimulating or blocking receptor activation. However, the design of ligands that...

onlinelibrary.wiley.com
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Super excited to be able to share our work on ultra-large virtual screening to discover antivirals and DNA repair inhibitors at Medicinal Chemistry Frontiers in Boston! @AcsMedi @EuroMedChem Thanks for the continuous support! @scilifelab @UU_University @YoungSciNet
EFMC Young Scientists Network@YoungSciNet29 Mar 2023
🏆 Awardees of the YSN-YMCC Grant announced! 🏆 Andreas Luttens (@luttens) and Aleša Bricelj (@AlesaBricelj) will fly to Boston to present their research at the ACSMEDI-EFMC Medicinal Chemistry Frontiers 2023. Congratulations to both! @EuroMedChem @AcsMedi
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“Short coverage upon the SCT Evotec Pasteur Symposium dedicated to "Excellence in Molecular Design". Evotec Prize was awarded in person to Andreas Luttens, who gave a very insightful talk, along with brillant contributions from other speakers. Thank you all for participating!!!
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Looking forward to present our work on ultra-large virtual screening at the first edition of Excellence in Molecular Design!
Société de Chimie Thérapeutique@SCT_asso20 Feb 2023
👉reminder : 14th March 1-day Thematic Meeting organised by @SCT_asso @Evotec and @institutpasteur : "Excellence in Molecular Design" To be held at the Institut Pasteur 👉Register here : sct-asso.fr/form.php?langue=…
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